ethyl 5-[(2-hydroxynaphthalen-1-yl)diazenyl]-3,4-dimethylthiophene-2-carboxylate

C19H18N2O3S — CID 135927137

IUPACethyl 5-[(2-hydroxynaphthalen-1-yl)diazenyl]-3,4-dimethylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(/N=N/c2c(O)ccc3ccccc23)c(C)c1C
InChIInChI=1S/C19H18N2O3S/c1-4-24-19(23)17-11(2)12(3)18(25-17)21-20-16-14-8-6-5-7-13(14)9-10-15(16)22/h5-10,22H,4H2,1-3H3/b21-20+
InChIKeyFZLMUUJJMPRSRK-QZQOTICOSA-N
MW354.43 g/mol
LogP5.82
Rot. Bonds4

About ethyl 5-[(2-hydroxynaphthalen-1-yl)diazenyl]-3,4-dimethylthiophene-2-carboxylate

ethyl 5-[(2-hydroxynaphthalen-1-yl)diazenyl]-3,4-dimethylthiophene-2-carboxylate (PubChem CID 135927137) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is ethyl 5-[(2-hydroxynaphthalen-1-yl)diazenyl]-3,4-dimethylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-hydroxynaphthalen-1-yl)diazenyl]-3,4-dimethylthiophene-2-carboxylate
PubChem CID135927137
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Nameethyl 5-[(2-hydroxynaphthalen-1-yl)diazenyl]-3,4-dimethylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(/N=N/c2c(O)ccc3ccccc23)c(C)c1C
InChIInChI=1S/C19H18N2O3S/c1-4-24-19(23)17-11(2)12(3)18(25-17)21-20-16-14-8-6-5-7-13(14)9-10-15(16)22/h5-10,22H,4H2,1-3H3/b21-20+
InChIKeyFZLMUUJJMPRSRK-QZQOTICOSA-N
XLogP5.82
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.43
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-hydroxynaphthalen-1-yl)diazenyl]-3,4-dimethylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(2-hydroxynaphthalen-1-yl)diazenyl]-3,4-dimethylthiophene-2-carboxylate (CID 135927137) is ethyl 5-[(2-hydroxynaphthalen-1-yl)diazenyl]-3,4-dimethylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(2-hydroxynaphthalen-1-yl)diazenyl]-3,4-dimethylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(2-hydroxynaphthalen-1-yl)diazenyl]-3,4-dimethylthiophene-2-carboxylate is CCOC(=O)c1sc(/N=N/c2c(O)ccc3ccccc23)c(C)c1C.
What is the InChIKey of ethyl 5-[(2-hydroxynaphthalen-1-yl)diazenyl]-3,4-dimethylthiophene-2-carboxylate?
The InChIKey is FZLMUUJJMPRSRK-QZQOTICOSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-4-24-19(23)17-11(2)12(3)18(25-17)21-20-16-14-8-6-5-7-13(14)9-10-15(16)22/h5-10,22H,4H2,1-3H3/b21-20+.
What are the key properties of ethyl 5-[(2-hydroxynaphthalen-1-yl)diazenyl]-3,4-dimethylthiophene-2-carboxylate?
ethyl 5-[(2-hydroxynaphthalen-1-yl)diazenyl]-3,4-dimethylthiophene-2-carboxylate has a molecular weight of 354.43 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-hydroxynaphthalen-1-yl)diazenyl]-3,4-dimethylthiophene-2-carboxylate is sourced from PubChem (CID 135927137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).